(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate

C21H15ClN3O3- — CID 8900509

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)[O-])c1nc2ccccc2o1
InChIInChI=1S/C21H16ClN3O3/c1-13-16(20(22)25(24-13)15-7-3-2-4-8-15)11-14(12-19(26)27)21-23-17-9-5-6-10-18(17)28-21/h2-11H,12H2,1H3,(H,26,27)/p-1/b14-11+
InChIKeyVRNOTALTLRBDHD-SDNWHVSQSA-M
MW392.82 g/mol
LogP3.66
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate

(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate (PubChem CID 8900509) has the molecular formula C21H15ClN3O3- and a molecular weight of 392.82 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate
PubChem CID8900509
Molecular FormulaC21H15ClN3O3-
Molecular Weight392.82 g/mol
Exact Mass392.08
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)[O-])c1nc2ccccc2o1
InChIInChI=1S/C21H16ClN3O3/c1-13-16(20(22)25(24-13)15-7-3-2-4-8-15)11-14(12-19(26)27)21-23-17-9-5-6-10-18(17)28-21/h2-11H,12H2,1H3,(H,26,27)/p-1/b14-11+
InChIKeyVRNOTALTLRBDHD-SDNWHVSQSA-M
XLogP3.66
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
CID 7986829
(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid
CID 44601517
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 7802638
3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54736161
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
CID 9038464
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 6880770
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 74766407
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate (CID 8900509) is (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate is Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)[O-])c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate?
The InChIKey is VRNOTALTLRBDHD-SDNWHVSQSA-M. The full InChI is InChI=1S/C21H16ClN3O3/c1-13-16(20(22)25(24-13)15-7-3-2-4-8-15)11-14(12-19(26)27)21-23-17-9-5-6-10-18(17)28-21/h2-11H,12H2,1H3,(H,26,27)/p-1/b14-11+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate?
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate has a molecular weight of 392.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate is sourced from PubChem (CID 8900509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).